3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride

C24H35Cl3N2O2 — CID 45265592

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN2O2.2ClH/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2;2*1H
InChIKeyBRYWBRPENKJOGR-UHFFFAOYSA-N
MW489.92 g/mol
LogP5.46
Rot. Bonds6

About 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride

3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride (PubChem CID 45265592) has the molecular formula C24H35Cl3N2O2 and a molecular weight of 489.92 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
PubChem CID45265592
Molecular FormulaC24H35Cl3N2O2
Molecular Weight489.92 g/mol
Exact Mass488.18
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33ClN2O2.2ClH/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2;2*1H
InChIKeyBRYWBRPENKJOGR-UHFFFAOYSA-N
XLogP5.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 175780
US9802924, Entry 28
CID 86273862
US9802924, Entry 27
CID 86274098
2(3H)-Furanone, dihydro-3-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-4-phenyl-
CID 3062960
Adamantanyl 4-(3-chlorophenyl)piperazinyl ketone
CID 3157434
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
CID 45262422
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262430
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265265
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45265576
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70688371
1-[(Adamantan-1-yl)methoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol hydrochloride
CID 18593206
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid 3-[4-(3-chlorophenyl)-1-piperazinyl]propyl ester
CID 10621874

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride (CID 45265592) is 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride is Cl.Cl.O=C(OCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
The InChIKey is BRYWBRPENKJOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2.2ClH/c25-21-3-1-4-22(14-21)27-8-6-26(7-9-27)5-2-10-29-23(28)24-15-18-11-19(16-24)13-20(12-18)17-24;;/h1,3-4,14,18-20H,2,5-13,15-17H2;2*1H.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride?
3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride has a molecular weight of 489.92 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 45265592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).